6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide

C24H25F3N6O — CID 134288308

IUPAC6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide
SMILESCN[C@@H]1CCN(c2ncc(/C(N)=N/c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C)nc2)C1
InChIInChI=1S/C24H25F3N6O/c1-15-3-4-16(12-30-15)21-11-17(13-31-23(21)33-10-9-19(14-33)29-2)22(28)32-18-5-7-20(8-6-18)34-24(25,26)27/h3-8,11-13,19,29H,9-10,14H2,1-2H3,(H2,28,32)/t19-/m1/s1
InChIKeyBYNMVZHGXQYOAB-LJQANCHMSA-N
MW470.50 g/mol
LogP4.19
Rot. Bonds6

About 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide

6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide (PubChem CID 134288308) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide
PubChem CID134288308
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide
SMILESCN[C@@H]1CCN(c2ncc(/C(N)=N/c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C)nc2)C1
InChIInChI=1S/C24H25F3N6O/c1-15-3-4-16(12-30-15)21-11-17(13-31-23(21)33-10-9-19(14-33)29-2)22(28)32-18-5-7-20(8-6-18)34-24(25,26)27/h3-8,11-13,19,29H,9-10,14H2,1-2H3,(H2,28,32)/t19-/m1/s1
InChIKeyBYNMVZHGXQYOAB-LJQANCHMSA-N
XLogP4.19
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide?
The IUPAC name of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide (CID 134288308) is 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide.
What is the SMILES notation for 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide?
The canonical SMILES for 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide is CN[C@@H]1CCN(c2ncc(/C(N)=N/c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(C)nc2)C1.
What is the InChIKey of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide?
The InChIKey is BYNMVZHGXQYOAB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-15-3-4-16(12-30-15)21-11-17(13-31-23(21)33-10-9-19(14-33)29-2)22(28)32-18-5-7-20(8-6-18)34-24(25,26)27/h3-8,11-13,19,29H,9-10,14H2,1-2H3,(H2,28,32)/t19-/m1/s1.
What are the key properties of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide?
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide has a molecular weight of 470.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N'-[4-(trifluoromethoxy)phenyl]pyridine-3-carboximidamide is sourced from PubChem (CID 134288308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).